MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00593376

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1N(c2c(cccc2CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17NO2/c1-3-12-8-7-9-13(4-2)16(12)19-17(20)14-10-5-6-11-15(14)18(19)21/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2052 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -5.10997	SlogP: 3.61194	Reactive groups: 0

Topological Properties
Globularity: 0.154907	Sterimol/B1: 2.36621	Sterimol/B2: 3.54687	Sterimol/B3: 4.15213
Sterimol/B4: 8.78929	Sterimol/L: 13.7361

Surface and Volume Properties
Accessible surface: 494.355	Positive charged surface: 274.076	Negative charged surface: 220.28	Volume: 281.625
Hydrophobic surface: 409.724	Hydrophilic surface: 84.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.